ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5813863

Chemical ID:

5813863

Name [?]:

4-(2-furyl)-3-methyl-6-phenyl-4,5-dihydro-1H-indazole

SMILES [?]:

Cc1c2c([nH]n1)C=C(CC2c3ccco3)c4ccccc4

InChi [?]:

InChI=1/C18H16N2O/c1-12-18-15(17-8-5-9-21-17)10-14(11-16(18)20-19-12)13-6-3-2-4-7-13/h2-9,11,15H,10H2,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,13,17,21,12,14,9,7,2,16,8,10,4,11,3,6,5,15/E:(3,4)(6,7)/rA:21cCCCCNNCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d2s5;s4;d7;s8;s3s9;s10;d11;s12;d13;s11s14;s8;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.50202
Area:	458.598
Solvation:	-2.96293
Coulombic:	-17.2788

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	276.333
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.09
LogP (Chemaxon):	3.07

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value